6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile

C16H23NOS — CID 106714624

IUPAC6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile
SMILESCC(O)c1ccc(SCCCCC(C)(C)C#N)cc1
InChIInChI=1S/C16H23NOS/c1-13(18)14-6-8-15(9-7-14)19-11-5-4-10-16(2,3)12-17/h6-9,13,18H,4-5,10-11H2,1-3H3
InChIKeyHYGNFLRZMKRUSU-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.55
Rot. Bonds7

About 6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile

6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile (PubChem CID 106714624) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile
PubChem CID106714624
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile
SMILESCC(O)c1ccc(SCCCCC(C)(C)C#N)cc1
InChIInChI=1S/C16H23NOS/c1-13(18)14-6-8-15(9-7-14)19-11-5-4-10-16(2,3)12-17/h6-9,13,18H,4-5,10-11H2,1-3H3
InChIKeyHYGNFLRZMKRUSU-UHFFFAOYSA-N
XLogP4.55
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106713676
6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714604
6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712580
2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid
CID 106708527
6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712588
6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712606
6-[4-(1-hydroxyethyl)phenyl]sulfanylhexan-1-ol
CID 107707278
6-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106712998
6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712573
5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 79149942
1-[4-(2-methoxyethylsulfanyl)phenyl]ethanol
CID 63835748
6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712669

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile (CID 106714624) is 6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile is CC(O)c1ccc(SCCCCC(C)(C)C#N)cc1.
What is the InChIKey of 6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile?
The InChIKey is HYGNFLRZMKRUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-13(18)14-6-8-15(9-7-14)19-11-5-4-10-16(2,3)12-17/h6-9,13,18H,4-5,10-11H2,1-3H3.
What are the key properties of 6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile?
6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile has a molecular weight of 277.43 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106714624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).